CAS Number: 321-14-2
SMILES : O=C(O)c(c(O)ccc1CL)c1
CHEM   : Benzoic acid, 5-chloro-2-hydroxy-
MOL FOR: C7 H5 CL1 O3 
MOL WT : 172.57
------------------------------ EPI SUMMARY (v4.10) --------------------------
 Physical Property Inputs:
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------
    Vapor Pressure (mm Hg) :   ------
    Water Solubility (mg/L):   ------
    Henry LC (atm-m3/mole) :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.68 estimate) =  2.89
    Log Kow (Exper. database match) =  3.09
       Exper. Ref:  HANSCH,C ET AL. (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  320.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.01E-006  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.000802  (Modified Grain method)
    MP  (exp database):  171.5 deg C
    Subcooled liquid VP: 0.000197 mm Hg (25 deg C, Mod-Grain method)
                       : 0.0263 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  522.2
       log Kow used: 3.09 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+004 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  922.99 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Phenols-acid
       Salicylic Acid-acid
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.05E-008  atm-m3/mole  (1.07E-003 Pa-m3/mole)
   Group Method:   4.77E-012  atm-m3/mole  (4.83E-007 Pa-m3/mole)
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  2.613E-009 atm-m3/mole  (2.648E-004 Pa-m3/mole)
      VP:   6.01E-006 mm Hg (source: MPBPVP)
      WS:   522 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (exp database)
  Log Kaw used:  -6.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.457
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7756
   Biowin2 (Non-Linear Model)     :   0.8669
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7555  (weeks       )
   Biowin4 (Primary Survey Model) :   3.4809  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6708
   Biowin6 (MITI Non-Linear Model):   0.6499
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4938
 Ready Biodegradability Prediction:   YES
 
Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!
 
 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0263 Pa (0.000197 mm Hg)
  Log Koa (Koawin est  ): 9.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000114 
       Octanol/air (Koa) model:  0.000703 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00411 
       Mackay model           :  0.00905 
       Octanol/air (Koa) model:  0.0533 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2630 E-12 cm3/molecule-sec
      Half-Life =     2.509 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.109 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.00658 (Junge-Pankow, Mackay avg)
      0.0533 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  34.81  L/kg (MCI method)
      Log Koc:  1.542       (MCI method)
      Koc    :  107.6  L/kg (Kow method)
      Log Koc:  2.032       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
    Rate constants can NOT be estimated for this structure!
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.7534 days (HL = 0.1764 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.667 (BCF = 46.44)
   Log BAF Arnot-Gobas method (upper trophic) = 1.667 (BAF = 46.45)
       log Kow used: 3.09 (expkow database)
 
 Volatilization from Water:
    Henry LC:  1.05E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.325E+004  hours   (3052 days)
    Half-Life from Model Lake : 7.992E+005  hours   (3.33E+004 days)
 
 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.195           60.2         1000       
   Water     24.1            360          1000       
   Soil      75.7            720          1000       
   Sediment  0.0788          3.24e+003    0          
     Persistence Time: 678 hr